BASIS = "VTZ+" H 0 S 3 1.00 34.061341 0.60251978D-02 5.1235746 0.45021094D-01 1.1646626 0.20189726 S 1 1.00 0.32723041 1.0000000 S 1 1.00 0.10307241 1.0000000 P 1 1.00 0.80000000 1.0000000 **** B 0 S 5 1.00 5658.4992 0.55208327D-03 848.69703 0.42651420D-02 193.13656 0.21853165D-01 54.586317 0.84570678D-01 17.600126 0.24304764 S 1 1.00 6.1269618 1.0000000 S 1 1.00 2.2245270 1.0000000 S 1 1.00 0.55650352 1.0000000 S 1 1.00 0.23876229 1.0000000 S 1 1.00 0.85793955D-01 1.0000000 S 1 1.00 0.01900000000 1.0000000 P 4 1.00 22.455802 -0.50260621D-02 5.1030675 -0.32826976D-01 1.4984096 -0.13140941 0.50989073 -0.33125264 P 1 1.00 0.18191350 1.0000000 P 1 1.00 0.64827183D-01 1.0000000 P 1 1.00 0.01500000 1.0000000 D 1 1.00 0.80000000 1.0000000 **** C 0 S 5 1.00 8506.0384 0.53373664D-03 1275.7329 0.41250232D-02 290.31187 0.21171337D-01 82.056200 0.82417860D-01 26.479641 0.24012858 S 1 1.00 9.2414585 1.0000000 S 1 1.00 3.3643530 1.0000000 S 1 1.00 0.87174164 1.0000000 S 1 1.00 0.36352352 1.0000000 S 1 1.00 0.12873135 1.0000000 S 1 1.00 0.0230000 1.0000000 P 4 1.00 34.709496 0.53300974D-02 7.9590883 0.35865814D-01 2.3786972 0.14200299 0.81540065 0.34203105 P 1 1.00 0.28953785 1.0000000 P 1 1.00 0.10084754 1.0000000 P 1 1.00 0.02100000 1.0000000 D 1 1.00 0.80000000 1.0000000 **** O 0 S 5 1.00 15902.647459 0.51499803703D-03 2384.9537829 0.39819764428D-02 542.71957182 0.20476971922D-01 153.40407874 0.80262367915D-01 49.545716140 0.23766839947 S 1 1.00 17.339649897 1.0000000000 S 1 1.00 6.3303355272 1.0000000000 S 1 1.00 1.6995882201 1.0000000000 S 1 1.00 0.68954491271 1.0000000000 S 1 1.00 0.23936028181 1.0000000000 S 1 1.00 0.03200000000 1.0000000000 P 4 1.00 63.270524011 0.60709205960D-02 14.623312295 0.41947688723D-01 4.4489518003 0.16156883988 1.5281513180 0.35682779292 P 1 1.00 0.52997315870 1.0000000000 P 1 1.00 0.17509445998 1.0000000000 P 1 1.00 0.02800000000 1.0000000000 D 1 1.00 0.80000000 1.0000000 **** N 0 S 5 1.00 11913.416756 -0.52297017365D-03 1786.7213834 -0.40428404036D-02 406.59012834 -0.20772715125D-01 114.92525065 -0.81183137849D-01 37.105883422 -0.23871497395 S 1 1.00 12.971676198 1.0000000000 S 1 1.00 4.7302291164 1.0000000000 S 1 1.00 1.2525184258 1.0000000000 S 1 1.00 0.51260071231 1.0000000000 S 1 1.00 0.17939714002 1.0000000000 S 1 1.00 0.0230000 1.0000000 P 4 1.00 49.218758392 0.55526953476D-02 11.348935304 0.38054617957D-01 3.4285088246 0.14941412242 1.1799512559 0.34898187368 P 1 1.00 0.41726122577 1.0000000000 P 1 1.00 0.14295131280 1.0000000000 P 1 1.00 0.02500000 1.0000000 D 1 1.00 0.80000000 1.0000000 **** F 0 S 5 1.00 20450.489 0.51103495D-03 3066.9547 0.39518820D-02 697.91003 0.20334553D-01 197.27020 0.79876480D-01 63.728343 0.23775601 S 1 1.00 22.321809 1.0000000 S 1 1.00 8.1557609 1.0000000 S 1 1.00 2.2114295 1.0000000 S 1 1.00 0.89038567 1.0000000 S 1 1.00 0.30696604 1.0000000 S 1 1.00 0.03600000 1.0000000 P 4 1.00 80.218020 0.63744464D-02 18.587281 0.44360191D-01 5.6844581 0.16880038 1.9512781 0.36162979 P 1 1.00 0.67024114 1.0000000 P 1 1.00 0.21682252 1.0000000 P 1 1.00 0.02900000 1.0000000 D 1 1.00 0.80000000 1.0000000 **** Si 0 S 5 1.00 79079.434 0.26431386D-03 11855.010 0.20485143D-02 2697.7051 0.10637241D-01 762.87227 0.43082477D-01 247.28455 0.13898279 S 1 1.00 87.931240 1.0000000 S 2 1.00 33.823284 0.44071543 13.868108 0.20091165 S 1 1.00 3.9920017 1.0000000 S 1 1.00 1.4659925 1.0000000 S 1 1.00 0.25271086 1.0000000 S 1 1.00 0.92491673D-01 1.0000000 S 1 1.00 0.017 1.0000000 P 5 1.00 483.02352 0.19161547D-02 114.25081 0.15309765D-01 36.387786 0.71094358D-01 13.411704 0.21243244 5.2884033 0.38976302 P 1 1.00 2.1374219 1.0000000 P 1 1.00 0.86468463 1.0000000 P 1 1.00 0.25489855 1.0000000 P 1 1.00 0.79397031D-01 1.0000000 P 1 1.00 0.01400000 1.0000000 D 1 1.00 0.01500000 1.0000000 **** P 0 S 5 1.00 91049.049525 0.25380174651D-03 13649.248864 0.19671239007D-02 3105.9432074 0.10216063035D-01 878.25982630 0.41399162020D-01 284.63392907 0.13375414976 S 1 1.00 101.20610005 1.0000000000 S 2 1.00 38.977841424 0.45416113007 16.048494073 0.20742198000 S 1 1.00 4.7225339088 1.0000000000 S 1 1.00 1.7825221852 1.0000000000 S 1 1.00 0.33962967880 1.0000000000 S 1 1.00 0.12333859847 1.0000000000 S 1 1.00 0.0200000000 1.0000000000 P 5 1.00 528.44389328 -0.22815190152D-02 124.97149951 -0.18183642042D-01 39.795709248 -0.83940700526D-01 14.657544973 -0.24604713872 5.7578892754 -0.43655667531 P 1 1.00 2.3123200955 1.0000000000 P 1 1.00 0.88993780996 1.0000000000 P 1 1.00 0.30467149910 1.0000000000 P 1 1.00 0.10078153964 1.0000000000 P 1 1.00 0.01700000000 1.0000000000 D 1 1.00 0.01500000000 1.0000000000 **** S 0 S 5 1.00 103953.95 0.24742717D-03 15583.786 0.19177683D-02 3546.1293 0.99609995D-02 1002.6808 0.40386429D-01 324.90288 0.13067523 S 1 1.00 115.51225 1.0000000 S 2 1.00 44.528210 0.50403551 18.397892 0.23068051 S 1 1.00 5.5100683 1.0000000 S 1 1.00 2.1259867 1.0000000 S 1 1.00 0.43691893 1.0000000 S 1 1.00 0.15730851 1.0000000 S 1 1.00 0.02300000 1.0000000 P 5 1.00 606.69367 0.23229645D-02 143.50696 0.18570532D-01 45.746160 0.86032740D-01 16.872912 0.25248431 6.6399196 0.44632742 P 1 1.00 2.6727135 1.0000000 P 1 1.00 1.0000089 1.0000000 P 1 1.00 0.35438942 1.0000000 P 1 1.00 0.11671305 1.0000000 P 1 1.00 0.02000000 1.0000000 D 1 1.00 0.40000000 1.0000000 **** Cl 0 S 5 1.00 117805.79 0.24180754D-03 17660.265 0.18742680D-02 4018.5973 0.97362935D-02 1136.2231 0.39494746D-01 368.12062 0.12797166 S 1 1.00 130.86154 1.0000000 S 2 1.00 50.479011 0.42874094 20.916805 0.19668493 S 1 1.00 6.3531388 1.0000000 S 1 1.00 2.4948014 1.0000000 S 1 1.00 0.54335948 1.0000000 S 1 1.00 0.19434366 1.0000000 S 1 1.00 0.025000000 1.0000000 P 1 1.00 7.4565293 1.0000000 P 5 1.00 681.06879 0.23658930D-02 161.11359 0.18940717D-01 51.386637 0.87845134D-01 18.958512 0.25707435 3.0035158 0.37152361 P 1 1.00 1.0609361 1.0000000 P 1 1.00 0.39452023 1.0000000 P 1 1.00 0.13323279 1.0000000 P 1 1.00 0.02000000 1.0000000 D 1 1.00 0.40000000 1.0000000 **** Mn 0 S 6 1.00 323081.74475 -0.21859070020D-03 48425.987147 -0.16955363594D-02 11021.928421 -0.88290480374D-02 3122.8651683 -0.35993860594D-01 1022.5702211 -0.11736441426 374.56667732 -0.28725942760 S 2 1.00 148.65013953 -0.38025987789 60.379056785 -0.28945410868 S 1 1.00 15.061289037 1.0000000000 S 1 1.00 6.4827687206 1.0000000000 S 1 1.00 1.9535131494 1.0000000000 S 1 1.00 0.77017850250 1.0000000000 S 1 1.00 0.10192025361 1.0000000000 S 1 1.00 0.38619748377D-01 1.0000000000 P 3 1.00 1777.8786824 -0.19331617534D-02 421.57754180 -0.15844007165D-01 136.11333999 -0.75568981168D-01 P 3 1.00 51.506778634 -0.23597435106 21.153225441 -0.43718791573 9.0477144185 -0.38024192504 P 1 1.00 3.7308563614 1.0000000000 P 1 1.00 1.4705331536 1.0000000000 P 1 1.00 0.54391840977 1.0000000000 D 3 1.00 35.424816646 0.28270751938D-01 9.7813282131 0.15071665458 3.2670712909 0.38158552024 D 1 1.00 1.1028271910 1.0000000000 D 1 1.00 0.33748086571 1.0000000000 **** Fe 0 S 6 1.00 350644.12607 0.21930425610D-03 52557.104477 0.17010935336D-02 11962.157603 0.88585173662D-02 3389.2987902 0.36119369310D-01 1109.9409814 0.11780528034 406.75892124 0.28846626172 S 2 1.00 161.55419196 0.38162019329 65.675211180 0.29212575148 S 1 1.00 16.425713224 1.0000000000 S 1 1.00 7.0930281780 1.0000000000 S 1 1.00 2.1594285091 1.0000000000 S 1 1.00 0.84771349067 1.0000000000 S 1 1.00 0.11079496206 1.0000000000 S 1 1.00 0.41316804349D-01 1.0000000000 P 3 1.00 1953.6045319 0.19381610539D-02 463.29314066 0.15916196664D-01 149.67493331 0.76149150478D-01 P 3 1.00 56.707112031 0.23624430461 23.341028866 0.43978884628 10.011393164 0.38362585555 P 1 1.00 4.1564019580 1.0000000000 P 1 1.00 1.6369582567 1.0000000000 P 1 1.00 0.60376297473 1.0000000000 D 3 1.00 38.966442392 0.2788406771D-01 10.798970877 0.1486313493 3.6129748398 0.3691295870 D 1 1.00 1.2130285825 1.0000000000 D 1 1.00 0.36523978460 1.0000000000 **** Ni 0 S 6 1.00 409347.86899 0.21251775671D-03 61355.839255 0.16484929893D-02 13964.858128 0.85853287121D-02 3956.8598699 0.35015333983D-01 1296.0290474 0.11427672717 475.27876516 0.28015249519 S 2 1.00 188.98838775 0.39246284244 76.928736976 0.30331302178 S 1 1.00 19.331828730 1.0000000000 S 1 1.00 8.3876399732 1.0000000000 S 1 1.00 2.5894342897 1.0000000000 S 1 1.00 1.0071374699 1.0000000000 S 1 1.00 0.12732573122 1.0000000000 S 1 1.00 0.46189806319D-01 1.0000000000 P 3 1.00 2329.8384386 -0.18414189988D-02 552.60693015 -0.15173689070D-01 178.71193584 -0.73004669649D-01 P 3 1.00 67.841750813 -0.23224844852 28.028033533 -0.43596047040 12.076469199 -0.38213785733 P 1 1.00 5.0694186684 1.0000000000 P 1 1.00 1.9911895236 1.0000000000 P 1 1.00 0.73006887823 1.0000000000 D 3 1.00 47.088303645 0.31522580302D-01 13.144067226 0.16855325691 4.4158589541 0.40930004652 D 1 1.00 1.4769996640 0.51501527779 D 1 1.00 0.43728964755 0.33962671234 **** Cu 0 S 6 1.00 441087.25070 -0.21814173104D-03 66112.021187 -0.16921935882D-02 15047.011425 -0.88137131631D-02 4263.4273084 -0.35954659517D-01 1396.3815797 -0.11742970473 511.96055788 -0.28844267427 S 2 1.00 203.45426948 -0.42678898925 82.792337027 -0.33044128545 S 1 1.00 20.854285634 1.0000000000 S 1 1.00 9.0410679584 1.0000000000 S 1 1.00 2.7518135173 1.0000000000 S 1 1.00 1.0434856515 1.0000000000 S 1 1.00 0.11172292442 1.0000000000 S 1 1.00 0.41041020330D-01 1.0000000000 P 3 1.00 2530.0965671 0.19137941259D-02 600.09792954 0.15797670964D-01 194.08204479 0.76271259615D-01 P 3 1.00 73.671821377 0.23881452309 30.447369690 0.44980015897 13.122714875 0.39337682391 P 1 1.00 5.5214839972 1.0000000000 P 1 1.00 2.1457922130 1.0000000000 P 1 1.00 0.76797488702 1.0000000000 D 3 1.00 47.313743703 0.32399760431D-01 13.154688449 0.16822706530 4.3662885749 0.38494429603 D 1 1.00 1.4122065936 1.0000000000 D 1 1.00 0.38840713001 1.0000000000 **** ---------------------------------------------------------------------------- Elements supported H B C N O F Si P S Cl Mn Fe Ni Cu ----------------------------------------------------------------------------